Structure Database (LMSD)

Systematic Name
GlcNAcβ1-3Galα1-3(GalNAcβ1-4)Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0506BG05
Formula
C76H139N3O28
Exact Mass
Calculate m/z
1541.954517
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galalpha1-3Galbeta1-4Glc- (Isoglobo series) [SP0506]

String Representations

InChiKey (Click to copy)
OSRIWTHOYVEVKD-QHQODERYSA-N
InChi (Click to copy)
InChI=1S/C76H139N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-56(88)79-49(50(87)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)46-98-74-65(95)64(94)68(54(44-83)102-74)104-76-67(97)71(69(55(45-84)103-76)105-72-57(77-47(3)85)62(92)59(89)51(41-80)99-72)107-75-66(96)70(61(91)53(43-82)101-75)106-73-58(78-48(4)86)63(93)60(90)52(42-81)100-73/h37,39,49-55,57-76,80-84,87,89-97H,5-36,38,40-46H2,1-4H3,(H,77,85)(H,78,86)(H,79,88)/b39-37+/t49-,50+,51+,52+,53+,54+,55+,57+,58+,59-,60+,61-,62+,63+,64+,65+,66+,67+,68+,69-,70-,71+,72-,73-,74+,75+,76-/m0/s1
SMILES (Click to copy)
[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(=O)C)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44261680

Calculated Physicochemical Properties

Heavy Atoms 107
Rings 5
Aromatic Rings 0
Rotatable Bonds 55
Van der Waals Molecular Volume 1530.12
Topological Polar Surface Area 493.40
Hydrogen Bond Donors 18
Hydrogen Bond Acceptors 28
logP 11.53
Molar Refractivity 405.62

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Created at
-
Updated at
26th Jul 2021